where, here the terms of Eq., respectively, represents the energies corresponding to the bond distance \((E_{bond})\) , the over-coordination \((E_{over})\) ,
the under-coordination \((E_{under})\) , the valence \((E_{val})\) , the penalty for handling atoms with two double bonds \((E_{pen})\) , the torsion \((E_{tor})\) , the conjugated bond energies \((E_{conj})\) , the van der Waals \((E_{vdW})\) , and coulomb interactions \((E_{co})\) . A theoretical fundametation of ReaxFF is defined by bond order \(BO^{\prime }ij\)  between a pair of atoms as show in Eq.REF  follow [1]}:
\(BO^{\prime }ij = exp\left[ p_{bo,1} \cdot \left( \frac{r_{ij}}{r_{o}} \right)^{p_{bo,2}} \right] + exp\left[ p_{bo,3} \cdot \left( \frac{r_{ij}^{\pi }}{r_{o}} \right)^{p_{bo,4}} \right] + \nonumber \\+ exp\left[ p_{bo,5} \cdot \left( \frac{r_{ij}^{\pi \pi }}{r_{o}} \right)^{p_{bo,6}} \right]\quad ,\) 
